... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
DTIC Science & Technology
... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...
... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
... ADP012740 TITLE: Ab Initio Study on Spin Polarization of III-V Compound Tips ... Ab initio study on spin polarization of III-V compound tips ...
... Results of this study substantiate findings from an earlier quantum chemical study using a lower ... for (I) and (II) based on the earlier ab initio study. ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : An Ab Initio Study of Solid ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : An AB Initio Study of Dimethyl ...
... Ab initio study on atomic structures and physical properties of CdSe quantum nanodots ... Figure 2. Diagram of covered nanodots. ...
... Title : Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots. Descriptive Note : Final rept. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of the Structure ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of Ultracold ...
1 AB INITIO STUDIES ON HEXAVALENT PHOSPHORUS COMPOUNDS Ashley L. Wilson* Aberdeen High School Aberdeen, Maryland 21001 ...
... Accession Number : ADA436055. Title : Ab Initio Studies on Hexavalent Phosphorus Compounds. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Relativistic Study of ...
... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...
... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...
... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...
... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...
... Kinetics of the Reactions of ... Descriptors : *REACTION KINETICS, *ENTHALPY, TRANSITIONS, HYDROXYL RADICALS, METHANES ...
An overview of the current understanding of ozone depletion chemistry, particularly with regards the
NASA Technical Reports Server (NTRS)
... eg, SiHl6= has a negative ionization potential. ... V. POTENTIAL ENERGY SURFACES AND DYNAMICS ... initio with effective core potentials, ab initio ...
... Abstract : This report describes the development and application of ab initio quantum chemical methods that are especially relevant to the study of ...
Additivity of Cation- Interactions: An ab Initio Computational Study on -Cation- Sandwich Complexes- sandwiches are the sums of the two corresponding TMA- systems. The contribution of electron correlation- sandwiches and to estimate their binding energies. Morokuma decomposition analysis on the binding energy
E-print Network
... goals of this program have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to ...
Ab initio studies of the spectroscopic properties of amino acids in the presence of water ...... geometrical, electrostatic, and quantum-chemical. ...
NASA Website
Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches.
... Abstract : This final technical report summarizes research on application of ab initio quantum chemical techniques to enzyme inhibitors such as ...
... Molecular Orbital Studies on Nucleoside Antibodies VIII, Ab Initio Calculation of Cubic Force Constants in Formamide Monomer, Formamide Dimer ...
Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with
The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five
The chemical structure and bonding of the hypermetallic Al5C and Al5C- species have been studied by photoelectron spectroscopy and ab initio calculations.
Energy Citations Database
The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms a...
National Technical Information Service (NTIS)
An ab initio model is developed for the potentials in ionic molecular solids in which the electron covalenc within the molecular ions substantially affects the interionic interactions. By treating the intermolecular and intramolecular interactions on the ...
Examples of transition metal complexes containing dihydrogen ligands are investigated using ab initio electronic structure calculations employing effective core potentials. Calculated geometrical structures and relative energies of various forms of WL(sub...
SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO NUMERICAL LOCAL ORBITALS METHOD A.V. POSTNIKOVa structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc�a, Svane study of several SnO2 surfaces, com- paring their energies of formation, and ...
This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and electrostatic molecular potential contour maps for cationic polymerization; Prediction of crystal density;...
Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Car...
We have studied structural and dynamical properties of Mg2Sn by employing an ab-initio pseudopotential method and a linear response scheme, within the generalised gradient approximation. The calculated lattice constant, bulk modulus and pressure derivative of bulk modulus are in agreement with previous ab-initio calculations and ...
NASA Astrophysics Data System (ADS)
NMR chemical shifts for an L-alanine molecular crystal are calculated using ab initio plane wave density functional theory. Dynamical effects including anharmonicity may be included by averaging chemical shifts over an ensemble of structural configurations generated using molecular dynamics (MD). The time scales required mean that ab ...
PubMed
... predicting known experimental molecular properties as well as properties predicted by other ab initio studies. Quantum chemical calculations are ...
... of ab initio quaru cheiial methtods Lhat are espe,,.ally relevant to the study of high-energy density materials species. Two major quantum chemical ...
... 10 shows that the bond angles are also predicted more accurately for Cl20 than those of the other crystals in this study. We observe angle errors ...
... Title : A Comparative Study of Nonlocal Density Functional Theory and ab initio Methods: The Potential Energy Surface of sym-Triazine Reactions. ...
